CAS RN: 118708-61-5
5-(4-methoxybenzyloxy)-2-(hydroxymethyl)-4H-pyran-4-one
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20251026 | 100mg / 250mg | Out of stock | 30 business days | Inquiry |
- Product code: starshine_CAS118708-61-5
- Purity/Analytical Methods: >99.0%
118708-61-5 / 2-(hydroxymethyl)-5-[(4-methoxyphenyl)methoxy]pyran-4-one
2-(hydroxymethyl)-5-[(4-methoxyphenyl)methoxy]pyran-4-one | 2-(hydroxymethyl)-5-((4-methoxybenzyl)oxy)-4H-pyran-4-one | 2-(hydroxymethyl)-5-[(4-methoxybenzyl)oxy]-4H-pyran-4-one
Basic Information
CAS
118708-61-5
Multi CAS
No
Molecular Formula
C14H14O5
Molecular Weight
262.260000
Exact Mass
262.084124
SMILES
COC1=CC=C(C=C1)COC2=COC(=CC2=O)CO
InChI
InChI=1S/C14H14O5/c1-17-11-4-2-10(3-5-11)8-19-14-9-18-12(7-15)6-13(14)16/h2-6,9,15H,7-8H2,1H3
InChIKey
SHHBEUOYUVPTCG-UHFFFAOYSA-N
Synonyms
2-(hydroxymethyl)-5-[(4-methoxyphenyl)methoxy]pyran-4-one
2-(hydroxymethyl)-5-((4-methoxybenzyl)oxy)-4H-pyran-4-one
2-(hydroxymethyl)-5-[(4-methoxybenzyl)oxy]-4H-pyran-4-one
2-(hydroxymethyl)-5-[(4-methoxyphenyl)methoxy]-4H-pyran-4-one
5-(4-methoxybenzyloxy)-2-(hydroxymethyl)-4H-pyran-4-one
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
12
Fraction Csp3
0.21
Rotatable bonds
5
H-bond acceptors
5
H-bond donors
1
Molar refractivity
68.23
TPSA
68.9
LogP / Solubility
WLOGP
1.72
MLOGP
1.52
XLogP3
0.9
Consensus LogP
1.38
Log S (ESOL)
-2.69
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.95
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.39
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.1
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5
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